ACCESSION: MSBNK-ISAS_Dortmund-IA000060
RECORD_TITLE: 5,6-DiHETE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0001301.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,6-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
CH$LINK: CHEBI CHEBI:138295
CH$LINK: LIPIDMAPS LMFA03060017
CH$LINK: INCHIKEY UVZBUUTTYHTDRR-NSEFZGNTSA-N
CH$LINK: PUBCHEM CID:5283160

AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-6900000000-2d3ba7b65d38fc4cdaff
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345478404652 59.013 59.0134 0.9283323198238776
  69.03430730646306 69.034 69.0342 1.5543956918415502
  115.04000160910867 115.040 115.04 0.013987384027468276
  145.05055791681463 145.051 145.0505 0.3992872456912356
  163.14920876242897 163.149 163.1492 0.05370807193491553
  189.16478382457387 189.165 189.1648 -0.08550970450204244
  219.17530129172584 219.175 219.1753 0.005893574044916497
  273.2222928133878 273.222 273.2224 -0.392305360794645
  317.21240234375 317.212 317.2119 1.5836220204406326
  335.22386169433594 precursor 335.222783184909 3.2172915476428434
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345478404652 714719.4754545456 579
  69.03430730646306 528002.2118181819 426
  115.04000160910867 1232148.7 999
  145.05055791681463 86510.2228181818 70
  163.14920876242897 240554.73454545456 194
  189.16478382457387 197160.2963636364 159
  219.17530129172584 97150.01527272728 78
  273.2222928133878 25638.042 20
  317.21240234375 8138.078863636364 6
  335.22386169433594 2862.5603 2
//